Description Usage Arguments Value Examples
The unit cell side is roughly calculated by adding two times the halfwidth of the widest gaussian atom to the largest interatomic distance. The halfwidth of the largest gaussian is computed as Ma times the gaussian sigma. If the "P1" symmetry is present, D is doubled.
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Z 
A vector of atom Z numbers. 
D 
A real number. The distance between the two furthest atoms in the cell. 
SG 
2letters character string. Symmetry. There are only two symmetries possible when working within 1D crystallography, P1 (no symmetry)and P1 (inversion through the origin). SG can be either "P1" or "P1" for this function. 
k 
A real number. It controls the standard deviation of the
gaussian function describing the atom and, thus, the shape of the
associated peak. The standard deviation sigma is given by:

Ma 
A real number. Each gaussian atom has tails truncated at a distance of Ma * sigma from its peak. 
A real number that suggests a feasible unit cell side containing all atoms.
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